Automated docking of substrates to proteins by simulated annealing

19901,272 citationsJournal Article

Authors

Abstract

The Metropolis technique of conformation searching is combined with rapid energy evaluation using molecular affinity potentials to give an efficient procedure for docking substrates to macromolecules of known structure. The procedure works well on a number of crystallographic test systems, functionally reproducing the observed binding modes of several substrates.

Topics & Keywords

Protein Structure and Dynamics Enzyme Structure and Function Mass Spectrometry Techniques and Applications

UN Sustainable Development Goals

Affordable and clean energy

Publication Details

Published in: Proteins Structure Function and Bioinformatics

Volume 8, Issue 3, pp. 195-202

DOI: 10.1002/prot.340080302

Field-Weighted Citation Impact: 5.85